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Computational Chemistry Comparison and Benchmark DataBase
Release 21 (August 2020) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Comparisons > Vibrations > Vibrations > 2 calculations
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Compare vibrational frequencies for two calculations
for H2OHCOOH (Water formic acid dimer 2)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
| |
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
| mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
| 1 |
A |
A |
|
3744 |
3659 |
84.9 |
1.023 |
|
1.081 |
1.079 |
0.002 |
1.002 |
|
114.63 |
90.66 |
1.264 |
| 2 |
A |
A |
|
3635 |
3518 |
117.3 |
1.033 |
|
1.048 |
1.048 |
-0.000 |
1.000 |
|
51.47 |
77.54 |
0.664 |
| 3 |
A |
A |
|
3629 |
3472 |
156.7 |
1.045 |
|
1.065 |
1.064 |
0.001 |
1.001 |
|
140.83 |
81.25 |
1.733 |
| 4 |
A |
A |
|
3017 |
3026 |
-9.1 |
0.997 |
|
1.098 |
1.096 |
0.002 |
1.002 |
|
21.22 |
10.90 |
1.947 |
| 5 |
A |
A |
|
1800 |
1708 |
91.8 |
1.054 |
|
7.876 |
7.825 |
0.051 |
1.007 |
|
484.77 |
298.48 |
1.624 |
| 6 |
A |
A |
|
1657 |
1656 |
0.4 |
1.000 |
|
1.079 |
1.081 |
-0.002 |
0.998 |
|
108.77 |
85.55 |
1.271 |
| 7 |
A |
A |
|
1395 |
1356 |
39.4 |
1.029 |
|
1.188 |
1.146 |
0.042 |
1.037 |
|
13.16 |
2.96 |
4.451 |
| 8 |
A |
A |
|
1301 |
1275 |
26.6 |
1.021 |
|
1.842 |
1.925 |
-0.082 |
0.957 |
|
25.72 |
14.77 |
1.741 |
| 9 |
A |
A |
|
1156 |
1107 |
49.1 |
1.044 |
|
2.720 |
2.716 |
0.004 |
1.001 |
|
289.95 |
241.02 |
1.203 |
| 10 |
A |
A |
|
1089 |
1035 |
53.8 |
1.052 |
|
1.577 |
1.489 |
0.088 |
1.059 |
|
1.10 |
3.58 |
0.307 |
| 11 |
A |
A |
|
654 |
683 |
-28.9 |
0.958 |
|
1.246 |
1.291 |
-0.045 |
0.965 |
|
214.50 |
172.53 |
1.243 |
| 12 |
A |
A |
|
628 |
602 |
26.7 |
1.044 |
|
3.429 |
3.292 |
0.137
1.042 |
|
61.10 |
29.99 |
2.038 |
| 13 |
A |
A |
|
467 |
539 |
-72.0 |
0.866 |
|
1.060 |
1.073 |
-0.013 |
0.988 |
|
315.87 |
358.74 |
0.880 |
| 14 |
A |
A |
|
255 |
269 |
-13.8 |
0.949 |
|
1.098 |
1.084 |
0.013 |
1.012 |
|
126.10 |
107.52 |
1.173 |
| 15 |
A |
A |
|
146 |
191 |
-45.4 |
0.763 |
|
1.567 |
1.124 |
0.443
1.394 |
|
85.72 |
116.29 |
0.737 |
| 16 |
A |
A |
|
140 |
166 |
-26.0 |
0.843 |
|
2.394 |
7.074 |
-4.680
0.338 |
|
37.57 |
0.97 |
38.745 |
| 17 |
A |
A |
|
79 |
105 |
-26.1 |
0.752 |
|
5.503 |
6.563 |
-1.060
0.839 |
|
16.87 |
15.16 |
1.113 |
| 18 |
A |
A |
|
73 |
95 |
-21.2 |
0.776 |
|
1.935 |
1.825 |
0.110
1.060 |
|
15.96 |
14.46 |
1.103 |
| scaled by |
|
|
0.8985 |
0.943 |
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.